4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid

C32H26F9N3O4 — CID 23641801

About 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid

4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (PubChem CID 23641801) has the molecular formula C32H26F9N3O4 and a molecular weight of 687.56 g/mol. Its IUPAC name is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

Molecular Properties

• Compound Name: 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• PubChem CID: 23641801
• Molecular Formula: C32H26F9N3O4
• Molecular Weight: 687.56 g/mol
• Exact Mass: 687.18
• IUPAC Name: 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• SMILES: COc1ccccc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(OCCCC(=O)O)cn1
• InChI: InChI=1S/C32H26F9N3O4/c1-47-27-6-3-2-5-26(27)25-9-8-21(30(33,34)35)13-20(25)18-44(29-42-15-24(16-43-29)48-10-4-7-28(45)46)17-19-11-22(31(36,37)38)14-23(12-19)32(39,40)41/h2-3,5-6,8-9,11-16H,4,7,10,17-18H2,1H3,(H,45,46)
• InChIKey: JLPZOSFJMRYMQJ-UHFFFAOYSA-N
• XLogP: 8.66
• TPSA: 84.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.56
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The IUPAC name of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (CID 23641801) is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

What is the SMILES notation for 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The canonical SMILES for 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is COc1ccccc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(OCCCC(=O)O)cn1.

What is the InChIKey of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The InChIKey is JLPZOSFJMRYMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F9N3O4/c1-47-27-6-3-2-5-26(27)25-9-8-21(30(33,34)35)13-20(25)18-44(29-42-15-24(16-43-29)48-10-4-7-28(45)46)17-19-11-22(31(36,37)38)14-23(12-19)32(39,40)41/h2-3,5-6,8-9,11-16H,4,7,10,17-18H2,1H3,(H,45,46).

What are the key properties of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid has a molecular weight of 687.56 g/mol, XLogP of 8.66, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is sourced from PubChem (CID 23641801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).